1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane

C11H19FN4O2 — CID 144830719

IUPAC1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane
SMILESCC.Cc1ccc(F)c(N(N)C(=O)NN)c1CO
InChIInChI=1S/C9H13FN4O2.C2H6/c1-5-2-3-7(10)8(6(5)4-15)14(12)9(16)13-11;1-2/h2-3,15H,4,11-12H2,1H3,(H,13,16);1-2H3
InChIKeyXCFKXKVVCUVZPU-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.92
Rot. Bonds2

About 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane

1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane (PubChem CID 144830719) has the molecular formula C11H19FN4O2 and a molecular weight of 258.30 g/mol. Its IUPAC name is 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane.

Molecular Properties

Compound Name1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane
PubChem CID144830719
Molecular FormulaC11H19FN4O2
Molecular Weight258.30 g/mol
Exact Mass258.15
IUPAC Name1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane
SMILESCC.Cc1ccc(F)c(N(N)C(=O)NN)c1CO
InChIInChI=1S/C9H13FN4O2.C2H6/c1-5-2-3-7(10)8(6(5)4-15)14(12)9(16)13-11;1-2/h2-3,15H,4,11-12H2,1H3,(H,13,16);1-2H3
InChIKeyXCFKXKVVCUVZPU-UHFFFAOYSA-N
XLogP0.92
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
CID 129110145
1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
CID 144830596
[[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]carbamoyl-methylhydrazinylidene]azanium
CID 163934926
(2-amino-3,6-dimethylphenyl)methanol
CID 57370658
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-(2-iodo-3-methylphenyl)urea
CID 155217850
N-[2,4-difluoro-3-(hydroxymethyl)phenyl]acetamide
CID 67281170
1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
CID 139453841
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
CID 115192535
1-(3-fluoro-2-hydroxy-6-methylphenyl)propan-2-one
CID 84658379
N-(2,6-difluorophenyl)acetohydrazide
CID 54144857

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane?
The IUPAC name of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane (CID 144830719) is 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane.
What is the SMILES notation for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane?
The canonical SMILES for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane is CC.Cc1ccc(F)c(N(N)C(=O)NN)c1CO.
What is the InChIKey of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane?
The InChIKey is XCFKXKVVCUVZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2.C2H6/c1-5-2-3-7(10)8(6(5)4-15)14(12)9(16)13-11;1-2/h2-3,15H,4,11-12H2,1H3,(H,13,16);1-2H3.
What are the key properties of 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane?
1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane has a molecular weight of 258.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane is sourced from PubChem (CID 144830719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).